def test_TI_separate_dhdl_single_column():
dHdl = gmx_benzene_coul_dHdl()
estimator = TI().fit(dHdl)
assert all(
[isinstance(dhdl, pd.Series) for dhdl in estimator.separate_dhdl()])
assert [len(dhdl) for dhdl in estimator.separate_dhdl()] == [
5,
]
def test_TI_separate_dhdl_no_pertubed():
'''The test for the case where two lambda are there and one is not pertubed'''
dHdl = gmx_benzene_coul_dHdl()
dHdl.insert(1, 'bound-lambda', [1.0, ] * len(dHdl))
dHdl.insert(1, 'bound', [1.0, ] * len(dHdl))
dHdl.set_index('bound-lambda', append=True, inplace=True)
estimator = TI().fit(dHdl)
assert all([isinstance(dhdl, pd.Series) for dhdl in estimator.separate_dhdl()])
assert [len(dhdl) for dhdl in estimator.separate_dhdl()] == [5, ]
def test_ti_separate_dhdl(self, dhdl):
ti = TI().fit(dhdl)
dhdl_list = ti.separate_dhdl()
for dhdl in dhdl_list:
assert dhdl.attrs['temperature'] == 300
assert dhdl.attrs['energy_unit'] == 'kT'
def test_TI_separate_dhdl_multiple_column():
dHdl = gomc_benzene_dHdl()
estimator = TI().fit(dHdl)
assert all(
[isinstance(dhdl, pd.Series) for dhdl in estimator.separate_dhdl()])
assert sorted([len(dhdl) for dhdl in estimator.separate_dhdl()]) == [8, 16]